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Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 14:36:59 2019
Host name : nazare072.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 1.02875826 Isotope 1
6 : 0.00000000 0.00000000 -1.37124174 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 27 15 [9s4p1d|3s2p1d]
O 1 8.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3712417416
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0287582584
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.058820 0.000000 1.000000 0.000000
IC 11.058820 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 45699.18 MHz ( 1.524361 cm-1)
@ Nuclear repulsion energy : 20.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C pz 6
5 C pz 9
6 C dxx 10
7 C dyy 13
8 C dzz 15
9 O s 16
10 O s 17
11 O s 18
12 O pz 21
13 O pz 24
14 O dxx 25
15 O dyy 28
16 O dzz 30
Symmetry B1 ( 2)
17 C px 4
18 C px 7
19 C dxz 12
20 O px 19
21 O px 22
22 O dxz 27
Symmetry B2 ( 3)
23 C py 5
24 C py 8
25 C dyz 14
26 O py 20
27 O py 23
28 O dyz 29
Symmetry A2 ( 4)
29 C dxy 11
30 O dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00261562 0.00664824 0.02217613
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.683928 -11.344074 -1.516637 -0.802343 -0.479996
-0.177921
Huckel EWMO eigenvalues for symmetry : 2
-0.691926 -0.331174
Huckel EWMO eigenvalues for symmetry : 3
-0.691926 -0.331174
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:37:00 2019
Host name : nazare072.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -112.495601515 1.82D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.006765
@ MULPOP C 0.40; O -0.40;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.684086338 5.11D-01 -1.88D-01 5 1 1 0
Virial theorem: -V/T = 2.008957
@ MULPOP C 0.05; O -0.05;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.696506989 2.99D-01 -1.24D-02 5 1 1 0
Virial theorem: -V/T = 2.004093
@ MULPOP C 0.29; O -0.29;
3 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 4 -112.700559356 4.70D-02 -4.05D-03 5 1 1 0
Virial theorem: -V/T = 2.006997
@ MULPOP C 0.23; O -0.23;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.700815885 1.20D-02 -2.57D-04 5 1 1 0
Virial theorem: -V/T = 2.006807
@ MULPOP C 0.23; O -0.23;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.700839477 5.95D-03 -2.36D-05 5 1 1 0
Virial theorem: -V/T = 2.006771
@ MULPOP C 0.23; O -0.23;
-----------------------------------------------------------------------------
@ 7 -112.700843184 8.42D-04 -3.71D-06 5 1 1 0
Virial theorem: -V/T = 2.006789
@ MULPOP C 0.23; O -0.23;
-----------------------------------------------------------------------------
@ 8 -112.700843284 7.60D-05 -9.99D-08 5 1 1 0
Virial theorem: -V/T = 2.006792
@ MULPOP C 0.23; O -0.23;
-----------------------------------------------------------------------------
@ 9 -112.700843285 5.70D-06 -7.98D-10 5 1 1 0
Virial theorem: -V/T = 2.006791
@ MULPOP C 0.23; O -0.23;
-----------------------------------------------------------------------------
@ 10 -112.700843285 6.97D-07 -4.09D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.700843284873 6.97D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.67043689 -11.42294920 -1.43044073 -0.79147396 -0.55948786
0.36402091 0.62991331 0.80399377 1.08330655 1.33843472
1.82362587 2.04072955 2.62979864 2.92843025 3.67842575
5.93539795
2 B1 -0.57899396 0.09994993 0.66642663 1.24241586 1.46475874
3.29565785
3 B2 -0.57899396 0.09994993 0.66642663 1.24241586 1.46475874
3.29565785
4 A2 1.33843472 2.92843025
E(LUMO) : 0.09994993 au (symmetry 3)
- E(HOMO) : -0.55948786 au (symmetry 1)
------------------------------------------
gap : 0.65943779 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.034 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.700843284873
@ Nuclear repulsion: 20.000000000000
@ Electronic energy: -132.700843284873
@ Final gradient norm: 0.000000696804
Date and time (Linux) : Wed Oct 9 14:37:00 2019
Host name : nazare072.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0001 1.0002 -0.0074 0.0159 -0.0045 -0.0786 0.5726
2 C :s 0.0004 0.0028 0.3866 0.7444 0.5307 -0.0858 2.4541
3 C :s 0.0010 0.0021 -0.1442 -0.1864 0.2117 1.4996 -3.3865
4 C :pz 0.0001 0.0039 0.2625 0.1216 -0.6901 0.1946 -0.5859
5 C :pz 0.0006 -0.0014 -0.1049 -0.0963 0.1556 1.5470 0.5664
6 C :dxx -0.0000 -0.0012 -0.0097 -0.0028 0.0067 -0.0168 0.1651
7 C :dyy -0.0000 -0.0012 -0.0097 -0.0028 0.0067 -0.0168 0.1651
8 C :dzz -0.0003 -0.0001 0.0253 0.0124 -0.0262 0.0077 0.1836
9 O :s 1.0005 0.0000 -0.0051 -0.0023 -0.0018 0.0646 0.0137
10 O :s 0.0034 0.0011 0.8435 -0.4607 0.0070 -0.1946 0.1136
11 O :s -0.0018 -0.0029 -0.0853 -0.1055 0.0503 -1.5614 0.0985
12 O :pz -0.0020 -0.0004 -0.1771 -0.6163 0.4820 0.2316 0.1199
13 O :pz 0.0018 0.0016 0.0488 0.0504 -0.0102 0.5941 -0.0826
14 O :dxx -0.0006 0.0001 -0.0021 -0.0026 0.0019 0.0252 0.0005
15 O :dyy -0.0006 0.0001 -0.0021 -0.0026 0.0019 0.0252 0.0005
16 O :dzz -0.0005 -0.0001 0.0103 0.0145 -0.0096 0.0033 -0.0037
Orbital 8 9 10 11 12 13 14
1 C :s -0.2654 0.2098 -0.0000 -0.0312 0.0678 0.1733 0.0000
2 C :s -1.3374 0.7098 -0.0000 -0.0883 -0.3704 2.5167 0.0000
3 C :s 1.3774 0.0849 0.0000 -1.9251 -0.5073 -0.0916 0.0000
4 C :pz -1.4613 0.5031 0.0000 -0.6302 -0.2635 -0.4569 -0.0000
5 C :pz 1.4755 0.0600 0.0000 -1.0920 -0.2679 0.0093 0.0000
6 C :dxx -0.1021 -0.0809 0.4953 0.1288 0.4957 -0.6694 0.0818
7 C :dyy -0.1021 -0.0809 -0.4953 0.1288 0.4957 -0.6694 -0.0818
8 C :dzz 0.1076 0.3071 0.0000 -0.2956 -0.4749 -1.0421 0.0000
9 O :s 0.0489 -0.0594 0.0000 -0.7954 0.2131 0.0879 0.0000
10 O :s 0.3856 -0.4246 0.0000 -3.0537 0.9499 0.3796 0.0000
11 O :s -0.6284 -0.2716 -0.0000 5.9650 -0.3772 0.0909 -0.0000
12 O :pz -0.5898 -0.9588 0.0000 -0.0825 -1.0873 -0.5084 0.0000
13 O :pz 0.0185 1.9477 -0.0000 -1.1864 0.8393 -0.0667 0.0000
14 O :dxx 0.0333 -0.0322 0.0372 -0.1238 0.0445 0.0014 -0.5006
15 O :dyy 0.0333 -0.0322 -0.0372 -0.1238 0.0445 0.0014 0.5006
16 O :dzz -0.0523 -0.0335 -0.0000 -0.2302 0.0629 0.0877 0.0000
Orbital 15
1 C :s 0.2742
2 C :s 1.1767
3 C :s -0.0488
4 C :pz 1.2687
5 C :pz -0.0975
6 C :dxx -0.0701
7 C :dyy -0.0701
8 C :dzz 0.3599
9 O :s 0.2901
10 O :s 1.0549
11 O :s -2.4717
12 O :pz 0.1868
13 O :pz 0.9416
14 O :dxx 0.3486
15 O :dyy 0.3486
16 O :dzz -0.6703
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px -0.4027 -0.7181 -1.5462 0.0419 -0.1446 0.2420
2 C :px 0.0343 -0.3438 1.7854 -0.4431 0.3387 0.0694
3 C :dxz -0.0569 0.0107 -0.0441 -0.0808 1.0348 0.5448
4 O :px -0.8022 0.4916 -0.0134 -1.4078 -0.1971 0.0567
5 O :px -0.0156 0.2020 -0.0798 1.8866 -0.3223 -0.3761
6 O :dxz 0.0266 0.0092 0.0365 0.0314 -0.1258 1.0715
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py -0.4027 -0.7181 -1.5462 0.0419 -0.1446 0.2420
2 C :py 0.0343 -0.3438 1.7854 -0.4431 0.3387 0.0694
3 C :dyz -0.0569 0.0107 -0.0441 -0.0808 1.0348 0.5448
4 O :py -0.8022 0.4916 -0.0134 -1.4078 -0.1971 0.0567
5 O :py -0.0156 0.2020 -0.0798 1.8866 -0.3223 -0.3761
6 O :dyz 0.0266 0.0092 0.0365 0.0314 -0.1258 1.0715
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9906 -0.1636
2 O :dxy -0.0745 1.0012
Total CPU time used in SIRIUS : 0.08 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:37:00 2019
Host name : nazare072.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -113.0235258595199355
Iter. 1: Coupled cluster CC2 energy : -113.0218214755329456
Iter. 2: Coupled cluster CC2 energy : -113.0336124713715975
Iter. 3: Coupled cluster CC2 energy : -113.0391029459354684
Iter. 4: Coupled cluster CC2 energy : -113.0388538841416448
Iter. 5: Coupled cluster CC2 energy : -113.0388237480825353
Iter. 6: Coupled cluster CC2 energy : -113.0388438228916499
Iter. 7: Coupled cluster CC2 energy : -113.0388403847660754
Iter. 8: Coupled cluster CC2 energy : -113.0388392192196392
Iter. 9: Coupled cluster CC2 energy : -113.0388393218818663
Iter. 10: Coupled cluster CC2 energy : -113.0388394934692258
Iter. 11: Coupled cluster CC2 energy : -113.0388395168368589
Iter. 12: Coupled cluster CC2 energy : -113.0388395376630086
Iter. 13: Coupled cluster CC2 energy : -113.0388395419025187
CC2 energy converged to within 0.10D-07 is -113.038839541903
Final 2-norm of the CC vector function: 5.05509309D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7008432849
Total MP2 energy: -113.0235258595
Total CC2 energy: -113.0388395419
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3135056006 8.5309213503
2 0.4246329079 11.5548492047
3 0.5964080141 16.2290876178
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.725333941286905
@@ 1 2 -112.614206634014408
@@ 1 3 -112.442431527795435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0715 %
Double Excitation Contribution : 3.9285 %
||T1||/||T2|| : 4.9452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.686154 |
| 3 3 | 1 1 | 61 | | -0.686154 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.088736 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.088736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196032
Printed all double excitations greater than 0.039641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9802 %
Double Excitation Contribution : 7.0198 %
||T1||/||T2|| : 3.6394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.258837 |
| 2 2 | 1 1 | 56 | | 0.632510 |
| 3 3 | 1 1 | 61 | | 0.632510 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.096723 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.159315 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.096723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.192852
Printed all double excitations greater than 0.052990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3225 %
Double Excitation Contribution : 4.6775 %
||T1||/||T2|| : 4.5143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.937701 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.066503 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.082437 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.082437 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.054264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.195266
Printed all double excitations greater than 0.043255
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2408403928 6.5536004611
2 0.2731948457 7.4340099118
3 0.5231100265 14.2345479152
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.797999149127889
@@ 1 2 -112.765644696154325
@@ 1 3 -112.515729515399954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9423 %
Double Excitation Contribution (+/-): 0.6150 % / 0.4426 %
||T1||/||T2|| : 9.6719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.692496 |
| 3 3 | 1 1 | 61 | | 0.692496 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.059688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7662 %
Double Excitation Contribution (+/-): 0.2397 % / 0.9941 %
||T1||/||T2|| : 8.9470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.693960 |
| 3 3 | 1 1 | 61 | | 0.693960 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.069892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7904 %
Double Excitation Contribution (+/-): 0.3756 % / 0.8341 %
||T1||/||T2|| : 9.0372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.968806 |
| 1 1 | 3 5 | 47 | | -0.205953 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.028744 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.037031 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.028744 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.037031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021996
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2798677913 7.6155899975
2 0.4857787958 13.2187134528
3 0.6220279121 16.9262405055
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.758971750586937
@@ 2 2 -112.553060746131152
@@ 2 3 -112.416811629800108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5963 %
Double Excitation Contribution : 4.4037 %
||T1||/||T2|| : 4.6592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.950682 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.108016 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.089427 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.048629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.195547
Printed all double excitations greater than 0.041970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3156 %
Double Excitation Contribution : 8.6844 %
||T1||/||T2|| : 3.2427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.921494 |
| 2 1 | 1 5 | 21 | | 0.193319 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 5 2 | 22 19 | 706 | 0.061690 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.071137 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.066841 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.158158 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.124992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.191118
Printed all double excitations greater than 0.058939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3923 %
Double Excitation Contribution : 4.6077 %
||T1||/||T2|| : 4.5501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.958476 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.118388 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.097538 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.043961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.195338
Printed all double excitations greater than 0.042931
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2071135123 5.6358453576
2 0.4071081852 11.0779772435
3 0.5853578071 15.9283961902
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.831726029626083
@@ 2 2 -112.631731356667515
@@ 2 3 -112.453481734771017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1369 %
Double Excitation Contribution (+/-): 0.2496 % / 0.6135 %
||T1||/||T2|| : 10.7175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.979350 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.026206 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.026241 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.034633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7948 %
Double Excitation Contribution (+/-): 0.6216 % / 1.5836 %
||T1||/||T2|| : 6.6594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.971570 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.043254 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.039691 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.043124 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.040048 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.039209 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.053122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197783
Printed all double excitations greater than 0.029700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7091 %
Double Excitation Contribution (+/-): 0.3379 % / 0.9530 %
||T1||/||T2|| : 8.7445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.965222 |
| 1 2 | 3 1 | 28 | | -0.200003 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.051522 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.039845 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.046465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198705
Printed all double excitations greater than 0.022723
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2798677913 7.6155899975
2 0.4857787958 13.2187134528
3 0.6220279121 16.9262405055
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.758971750586937
@@ 3 2 -112.553060746131152
@@ 3 3 -112.416811629800108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5963 %
Double Excitation Contribution : 4.4037 %
||T1||/||T2|| : 4.6592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.950682 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.089427 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.108016 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.048629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.195547
Printed all double excitations greater than 0.041970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3156 %
Double Excitation Contribution : 8.6844 %
||T1||/||T2|| : 3.2427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.921494 |
| 3 1 | 1 5 | 21 | | 0.193319 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.066841 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.071137 |
| 4 1 2 1 | 2 8 1 2 | 27 19 | 711 | 0.061690 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.124992 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.158158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.191118
Printed all double excitations greater than 0.058939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3923 %
Double Excitation Contribution : 4.6077 %
||T1||/||T2|| : 4.5501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.958476 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.043961 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.097538 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.118388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.195338
Printed all double excitations greater than 0.042931
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2071135123 5.6358453576
2 0.4071081852 11.0779772435
3 0.5853578071 15.9283961902
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.831726029626083
@@ 3 2 -112.631731356667515
@@ 3 3 -112.453481734771017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1369 %
Double Excitation Contribution (+/-): 0.2496 % / 0.6135 %
||T1||/||T2|| : 10.7175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.979350 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.034633 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.026206 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.026241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7948 %
Double Excitation Contribution (+/-): 0.6216 % / 1.5836 %
||T1||/||T2|| : 6.6594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.971570 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.043124 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.043254 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.053122 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.040048 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.039209 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.039691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197783
Printed all double excitations greater than 0.029700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7091 %
Double Excitation Contribution (+/-): 0.3379 % / 0.9530 %
||T1||/||T2|| : 8.7445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.965222 |
| 1 3 | 3 1 | 30 | | -0.200003 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.046465 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.051522 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.039845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198705
Printed all double excitations greater than 0.022723
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3012509124 8.1974543217
2 0.3135057378 8.5309250833
3 0.8465705905 23.0363575993
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.737588629472825
@@ 4 2 -112.725333804103045
@@ 4 3 -112.192268951391171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3394 %
Double Excitation Contribution : 4.6606 %
||T1||/||T2|| : 4.5229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.682986 |
| 3 2 | 1 1 | 11 | | 0.682989 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.079025 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.079025 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.079025 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.079025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195284
Printed all double excitations greater than 0.043177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3943 %
Double Excitation Contribution : 5.6057 %
||T1||/||T2|| : 4.1035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.680133 |
| 3 2 | 1 1 | 11 | | 0.680142 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.091357 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.084560 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.084559 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.091356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.194313
Printed all double excitations greater than 0.047353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1922 %
Double Excitation Contribution : 8.8078 %
||T1||/||T2|| : 3.2177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.667094 |
| 3 2 | 2 1 | 12 | | 0.667133 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.116175 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.115215 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.115210 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.116169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.190989
Printed all double excitations greater than 0.059356
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2731905355 7.4338926245
2 0.2980230734 8.1096203526
3 0.8455529165 23.0086652797
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.765649006384919
@@ 4 2 -112.740816468543557
@@ 4 3 -112.193286625440180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7661 %
Double Excitation Contribution (+/-): 0.2397 % / 0.9942 %
||T1||/||T2|| : 8.9466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.693970 |
| 3 2 | 1 1 | 11 | | 0.693950 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.036656 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.033235 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.033228 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.036659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4600 %
Double Excitation Contribution (+/-): 0.2674 % / 1.2726 %
||T1||/||T2|| : 7.9959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.694096 |
| 3 2 | 1 1 | 11 | | -0.694049 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.043456 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.036545 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.036549 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.043455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3464 %
Double Excitation Contribution (+/-): 0.6196 % / 2.0340 %
||T1||/||T2|| : 6.0568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.689189 |
| 3 2 | 2 1 | 12 | | 0.689167 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.038412 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.056469 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.055964 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.038413 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.055965 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.056470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197329
Printed all double excitations greater than 0.032580
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -113.0388395419025187
Iter. 1: Coupled cluster CCSD energy : -113.0082875924672123
Iter. 2: Coupled cluster CCSD energy : -113.0197839449785562
Iter. 3: Coupled cluster CCSD energy : -113.0235877122214845
Iter. 4: Coupled cluster CCSD energy : -113.0239364441135024
Iter. 5: Coupled cluster CCSD energy : -113.0239503701429129
Iter. 6: Coupled cluster CCSD energy : -113.0239023913235314
Iter. 7: Coupled cluster CCSD energy : -113.0238864191695285
Iter. 8: Coupled cluster CCSD energy : -113.0238838123882914
Iter. 9: Coupled cluster CCSD energy : -113.0238826662176592
Iter. 10: Coupled cluster CCSD energy : -113.0238828007749134
Iter. 11: Coupled cluster CCSD energy : -113.0238825534219274
Iter. 12: Coupled cluster CCSD energy : -113.0238825243233975
Iter. 13: Coupled cluster CCSD energy : -113.0238825296251690
CCSD energy converged to within 0.10D-07 is -113.023882529625
Final 2-norm of the CC vector function: 1.28310948D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7008432849
Total RSTAR energy: -113.0388395419
Total CCSD energy: -113.0238825296
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2869261944 7.8076589149
2 0.4445841597 12.0977503838
3 0.6011822067 16.3590000066
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.736956335256423
@@ 1 2 -112.579298369905914
@@ 1 3 -112.422700322929714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6956 %
Double Excitation Contribution : 6.3044 %
||T1||/||T2|| : 3.8551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.676998 |
| 3 3 | 1 1 | 61 | | -0.676998 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.120343 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.120343 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | 0.051150 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | -0.051150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.193593
Printed all double excitations greater than 0.050217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6197 %
Double Excitation Contribution : 7.3803 %
||T1||/||T2|| : 3.5425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.304167 |
| 2 2 | 1 1 | 56 | | 0.616969 |
| 3 3 | 1 1 | 61 | | 0.616969 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.112123 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.111750 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.112123 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.075951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.192478
Printed all double excitations greater than 0.054333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8554 %
Double Excitation Contribution : 9.1446 %
||T1||/||T2|| : 3.1521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.897636 |
| 2 2 | 1 1 | 56 | | -0.199948 |
| 3 3 | 1 1 | 61 | | -0.199948 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.088100 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.074244 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.061402 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.074244 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.061402 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.080531 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.080531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.190636
Printed all double excitations greater than 0.060480
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2207614115 6.0072235874
2 0.2547535879 6.9321977591
3 0.5218605441 14.2005477686
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.803121118113211
@@ 1 2 -112.769128941727956
@@ 1 3 -112.502021985559281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8995 %
Double Excitation Contribution (+/-): 0.5659 % / 0.5346 %
||T1||/||T2|| : 9.4798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.692053 |
| 3 3 | 1 1 | 61 | | 0.692053 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.057405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5606 %
Double Excitation Contribution (+/-): 0.1659 % / 1.2735 %
||T1||/||T2|| : 8.2749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.692955 |
| 3 3 | 1 1 | 61 | | 0.692955 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.080555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198555
Printed all double excitations greater than 0.023995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1765 %
Double Excitation Contribution (+/-): 0.2362 % / 1.5873 %
||T1||/||T2|| : 7.3376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.961625 |
| 1 1 | 3 5 | 47 | | -0.221689 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.037382 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.030596 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.037382 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.030596 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.031447 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.031133 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.031447 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.031133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198168
Printed all double excitations greater than 0.027007
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2768044714 7.5322328229
2 0.4677882129 12.7291647899
3 0.6042893554 16.4435498245
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.747078058204764
@@ 2 2 -112.556094316733081
@@ 2 3 -112.419593174199804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7140 %
Double Excitation Contribution : 5.2860 %
||T1||/||T2|| : 4.2329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.948433 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.117444 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.077943 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.047729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.194642
Printed all double excitations greater than 0.045983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.6351 %
Double Excitation Contribution : 24.3649 %
||T1||/||T2|| : 1.7619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.846360 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.362673 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.171056 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.202137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.173937
Printed all double excitations greater than 0.098722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7036 %
Double Excitation Contribution : 15.2964 %
||T1||/||T2|| : 2.3532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.900000 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.131689 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.081894 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.090452 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.234684 |
| 2 3 3 1 | 1 5 1 4 | 16 20 | 2866 | -0.092489 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.146761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.184069
Printed all double excitations greater than 0.078221
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2020797289 5.4988691440
2 0.4039530792 10.9921224397
3 0.5319782399 14.4758642780
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.821802800731362
@@ 2 2 -112.619929450470877
@@ 2 3 -112.491904289698965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8834 %
Double Excitation Contribution (+/-): 0.1901 % / 0.9266 %
||T1||/||T2|| : 9.4104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.976811 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.022300 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.037569 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.024627 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.032605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.021134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0625 %
Double Excitation Contribution (+/-): 0.3818 % / 2.5557 %
||T1||/||T2|| : 5.7483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.965958 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.047964 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.039829 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.088411 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.070833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197041
Printed all double excitations greater than 0.034278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.9675 %
Double Excitation Contribution (+/-): 12.4061 % / 67.6264 %
||T1||/||T2|| : 0.4995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.357818 |
| 1 2 | 3 1 | 28 | | -0.107551 |
| 2 1 | 1 4 | 16 | | 0.186150 |
| 2 1 | 1 5 | 21 | | 0.099225 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.461774 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.324415 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | 0.181975 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.602925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.089370
Printed all double excitations greater than 0.178922
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2768044714 7.5322328229
2 0.4677882129 12.7291647899
3 0.6042893554 16.4435498245
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.747078058204778
@@ 3 2 -112.556094316733081
@@ 3 3 -112.419593174199818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7140 %
Double Excitation Contribution : 5.2860 %
||T1||/||T2|| : 4.2329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.948433 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.077943 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.117444 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.047729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.194642
Printed all double excitations greater than 0.045983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.6351 %
Double Excitation Contribution : 24.3649 %
||T1||/||T2|| : 1.7619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.846360 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.171056 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.362673 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.202137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.173937
Printed all double excitations greater than 0.098722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7036 %
Double Excitation Contribution : 15.2964 %
||T1||/||T2|| : 2.3532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.900000 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.081894 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.090452 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.131689 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.146761 |
| 4 1 1 2 | 2 5 3 1 | 6 30 | 3056 | -0.092489 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.234684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.184069
Printed all double excitations greater than 0.078221
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2020797289 5.4988691440
2 0.4039530792 10.9921224397
3 0.5319782399 14.4758642780
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.821802800731362
@@ 3 2 -112.619929450470877
@@ 3 3 -112.491904289698979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8834 %
Double Excitation Contribution (+/-): 0.1901 % / 0.9266 %
||T1||/||T2|| : 9.4104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.976811 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.037569 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.024627 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.032605 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.022300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.021134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0625 %
Double Excitation Contribution (+/-): 0.3818 % / 2.5557 %
||T1||/||T2|| : 5.7483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.965958 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.047964 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.088411 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.039829 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.070833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197041
Printed all double excitations greater than 0.034278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.9675 %
Double Excitation Contribution (+/-): 12.4061 % / 67.6264 %
||T1||/||T2|| : 0.4995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.357818 |
| 1 3 | 3 1 | 30 | | -0.107551 |
| 3 1 | 1 4 | 16 | | 0.186150 |
| 3 1 | 1 5 | 21 | | 0.099225 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.461774 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.324415 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.602925 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | 0.181975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.089370
Printed all double excitations greater than 0.178922
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2825950030 7.6898012024
2 0.2869262941 7.8076616282
3 0.6392910092 17.3959932722
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.741287526626834
@@ 4 2 -112.736956235542806
@@ 4 3 -112.384591520467652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5142 %
Double Excitation Contribution : 6.4858 %
||T1||/||T2|| : 3.7972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.676006 |
| 3 2 | 1 1 | 11 | | 0.676006 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.100390 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.100390 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.100390 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.100390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.193406
Printed all double excitations greater than 0.050934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7358 %
Double Excitation Contribution : 9.2642 %
||T1||/||T2|| : 3.1296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.666219 |
| 3 2 | 1 1 | 11 | | 0.666219 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.064420 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.124045 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.112814 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.112814 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.124045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.190511
Printed all double excitations greater than 0.060874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0282 %
Double Excitation Contribution : 98.9718 %
||T1||/||T2|| : 0.1019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.034878 |
| 3 2 | 1 1 | 11 | | 0.034878 |
| 4 1 | 1 4 | 7 | | 0.024583 |
| 4 1 | 1 5 | 9 | | -0.084545 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 586 | 0.202306 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.926956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.020280
Printed all double excitations greater than 0.198969
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2547482485 6.9320524676
2 0.2740567814 7.4574643746
3 0.5925571293 16.1242997106
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.769134281094239
@@ 4 2 -112.749825748203662
@@ 4 3 -112.431325400368621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5604 %
Double Excitation Contribution (+/-): 0.1660 % / 1.2735 %
||T1||/||T2|| : 8.2744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.692955 |
| 3 2 | 1 1 | 11 | | 0.692955 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.045385 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.035171 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.035171 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.045385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198555
Printed all double excitations greater than 0.023996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8287 %
Double Excitation Contribution (+/-): 0.1761 % / 1.9952 %
||T1||/||T2|| : 6.7123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.691474 |
| 3 2 | 1 1 | 11 | | -0.691474 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.033517 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.057649 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.041216 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.041216 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.057649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197817
Printed all double excitations greater than 0.029471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1694 %
Double Excitation Contribution (+/-): 7.1626 % / 91.6679 %
||T1||/||T2|| : 0.1088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.075283 |
| 3 2 | 1 1 | 11 | | -0.075283 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | 0.207171 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.250931 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.885752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.021628
Printed all double excitations greater than 0.198827
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -113.0238825296251690
Iter. 1: Coupled cluster CC3 energy : -113.0446591103906826
Iter. 2: Coupled cluster CC3 energy : -113.0419793209155017
Iter. 3: Coupled cluster CC3 energy : -113.0428037551274087
Iter. 4: Coupled cluster CC3 energy : -113.0430468286765517
Iter. 5: Coupled cluster CC3 energy : -113.0430444739228477
Iter. 6: Coupled cluster CC3 energy : -113.0430594624972400
Iter. 7: Coupled cluster CC3 energy : -113.0430599077801190
Iter. 8: Coupled cluster CC3 energy : -113.0430600729992676
Iter. 9: Coupled cluster CC3 energy : -113.0430600565629220
Iter. 10: Coupled cluster CC3 energy : -113.0430600351988204
Iter. 11: Coupled cluster CC3 energy : -113.0430600373663452
CC3 energy converged to within 0.10D-07 is -113.043060037366
Final 2-norm of the CC vector function: 9.78622363D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7008432849
Total RSTAR energy: -113.0238825296
Total CC3 energy: -113.0430600374
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.601182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2896690507 7.8822958316
2 0.4395849229 11.9617142295
3 0.5586527706 15.2017151808
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.753390986693574
@@ 1 2 -112.603475114484098
@@ 1 3 -112.484407266763299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0203 %
Double Excitation Contribution : 7.9797 %
||T1||/||T2|| : 3.3959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.671162 |
| 3 3 | 1 1 | 61 | | -0.671162 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.139845 |
| 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | -0.056787 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.139845 |
| 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | 0.056787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.191854
Printed all double excitations greater than 0.056497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9616 %
Double Excitation Contribution : 12.0384 %
||T1||/||T2|| : 2.7031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.308029 |
| 2 2 | 1 1 | 56 | | 0.597681 |
| 3 3 | 1 1 | 61 | | 0.597681 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.148632 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.159236 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.148632 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.111202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.187576
Printed all double excitations greater than 0.069393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7388 %
Double Excitation Contribution : 98.2612 %
||T1||/||T2|| : 0.1330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 5 4 | 38 | | -0.034237 |
| 1 1 | 5 5 | 49 | | 0.091397 |
| 2 2 | 1 1 | 56 | | 0.061857 |
| 3 3 | 1 1 | 61 | | -0.061857 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | 0.230120 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.613464 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | -0.230120 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.613464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.026373
Printed all double excitations greater than 0.198254
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.558653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289818 7.886343
2 0.439392 11.956468
3 0.560066 15.240166
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.560066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289816 7.886291
2 0.439398 11.956622
3 0.560019 15.238894
Converged root to diff. 0.000047 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.483040984159331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0771 %
Double Excitation Contribution : 7.9229 %
||T1||/||T2|| : 3.4091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.671371 |
| 3 3 | 1 1 | 61 | | -0.671371 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.139145 |
| 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | -0.056459 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.139145 |
| 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | 0.056459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.191914
Printed all double excitations greater than 0.056295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1641 %
Double Excitation Contribution : 11.8359 %
||T1||/||T2|| : 2.7293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.306869 |
| 2 2 | 1 1 | 56 | | 0.598863 |
| 3 3 | 1 1 | 61 | | 0.598863 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.147233 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.156710 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.147233 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.110614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.187791
Printed all double excitations greater than 0.068807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7343 %
Double Excitation Contribution : 98.2657 %
||T1||/||T2|| : 0.1328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 5 4 | 38 | | -0.034272 |
| 1 1 | 5 5 | 49 | | 0.091724 |
| 2 2 | 1 1 | 56 | | 0.061430 |
| 3 3 | 1 1 | 61 | | -0.061430 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | 0.229089 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.613678 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | -0.229089 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.613678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.026338
Printed all double excitations greater than 0.198258
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290213 7.897095
2 0.439019 11.946301
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290213 7.897108
2 0.439017 11.946269
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.604042702318978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2218 %
Double Excitation Contribution : 7.7782 %
||T1||/||T2|| : 3.4433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.671907 |
| 3 3 | 1 1 | 61 | | -0.671907 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.137349 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.137349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.192064
Printed all double excitations greater than 0.055779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6484 %
Double Excitation Contribution : 11.3516 %
||T1||/||T2|| : 2.7945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.304051 |
| 2 2 | 1 1 | 56 | | 0.601672 |
| 3 3 | 1 1 | 61 | | 0.601672 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.143810 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.150702 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.143810 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.108961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.188307
Printed all double excitations greater than 0.067384
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290663 7.909353
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290663 7.909339
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.752397166932226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3750 %
Double Excitation Contribution : 7.6250 %
||T1||/||T2|| : 3.4806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.672471 |
| 3 3 | 1 1 | 61 | | -0.672471 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.135447 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.135447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.192224
Printed all double excitations greater than 0.055227
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.521861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2295227511 6.2456317645
2 0.2612011301 7.1076443071
3 0.5111762482 13.9098132877
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.813537286287641
@@ 1 2 -112.781858907270546
@@ 1 3 -112.531883789207058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5379 %
Double Excitation Contribution (+/-): 0.8689 % / 0.5931 %
||T1||/||T2|| : 8.2095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.691086 |
| 3 3 | 1 1 | 61 | | 0.691086 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.075758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0578 %
Double Excitation Contribution (+/-): 0.1776 % / 1.7646 %
||T1||/||T2|| : 7.1056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.691403 |
| 3 3 | 1 1 | 61 | | 0.691403 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.101140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198048
Printed all double excitations greater than 0.027872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5974 %
Double Excitation Contribution (+/-): 0.2782 % / 2.1244 %
||T1||/||T2|| : 6.3735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.959480 |
| 1 1 | 3 5 | 47 | | -0.214438 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.042383 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.035632 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.042383 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.035632 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.042755 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.039083 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.042755 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.039083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197583
Printed all double excitations greater than 0.031001
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.511176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229512 6.245335
2 0.261208 7.107832
3 0.511250 13.911831
Converged root to diff. -0.000074 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.531809643052057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5410 %
Double Excitation Contribution (+/-): 0.8663 % / 0.5927 %
||T1||/||T2|| : 8.2181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.691094 |
| 3 3 | 1 1 | 61 | | 0.691094 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.075625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198536
Printed all double excitations greater than 0.024158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0616 %
Double Excitation Contribution (+/-): 0.1774 % / 1.7611 %
||T1||/||T2|| : 7.1125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.691414 |
| 3 3 | 1 1 | 61 | | 0.691414 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.101007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198052
Printed all double excitations greater than 0.027846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5988 %
Double Excitation Contribution (+/-): 0.2779 % / 2.1234 %
||T1||/||T2|| : 6.3754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.959492 |
| 1 1 | 3 5 | 47 | | -0.214440 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.042351 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.035629 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.042351 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.035629 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.042750 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.039075 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.042750 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.039075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197584
Printed all double excitations greater than 0.030992
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229185 6.236441
2 0.261321 7.110896
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229185 6.236450
2 0.261321 7.110902
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.781739181126738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6115 %
Double Excitation Contribution (+/-): 0.7993 % / 0.5892 %
||T1||/||T2|| : 8.4274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.691338 |
| 3 3 | 1 1 | 61 | | 0.691338 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.071668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198607
Printed all double excitations greater than 0.023567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1546 %
Double Excitation Contribution (+/-): 0.1764 % / 1.6690 %
||T1||/||T2|| : 7.2931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.691751 |
| 3 3 | 1 1 | 61 | | 0.691751 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.097079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198146
Printed all double excitations greater than 0.027169
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.229185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229154 6.235590
Converged root to diff. 0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.813906327312608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6186 %
Double Excitation Contribution (+/-): 0.7927 % / 0.5887 %
||T1||/||T2|| : 8.4492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.691361 |
| 3 3 | 1 1 | 61 | | 0.691361 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.071274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198614
Printed all double excitations greater than 0.023507
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.604289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2727621195 7.4222348307
2 0.4432874853 12.0624660771
3 0.5655552275 15.3895405873
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.770297917902283
@@ 2 2 -112.599772552096582
@@ 2 3 -112.477504809872883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0635 %
Double Excitation Contribution : 6.9365 %
||T1||/||T2|| : 3.6629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.944287 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.143263 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.100228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.192939
Printed all double excitations greater than 0.052674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.1639 %
Double Excitation Contribution : 41.8361 %
||T1||/||T2|| : 1.1791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.747137 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.476197 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.236908 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.283616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.152530
Printed all double excitations greater than 0.129362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.2061 %
Double Excitation Contribution : 74.7939 %
||T1||/||T2|| : 0.5805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | -0.239394 |
| 2 1 | 1 4 | 16 | | 0.409095 |
| 2 1 | 1 5 | 21 | | 0.121400 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.194960 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.506287 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.583217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.100411
Printed all double excitations greater than 0.172967
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.565555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272985 7.428308
2 0.443909 12.079380
3 0.566568 15.417100
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.566568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272980 7.428159
2 0.443892 12.078908
3 0.566548 15.416557
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.476511969331895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1031 %
Double Excitation Contribution : 6.8969 %
||T1||/||T2|| : 3.6741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.944389 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.142618 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.099590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.192980
Printed all double excitations greater than 0.052524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.4849 %
Double Excitation Contribution : 41.5151 %
||T1||/||T2|| : 1.1869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.749098 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.474486 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.235301 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.283004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.152951
Printed all double excitations greater than 0.128864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3335 %
Double Excitation Contribution : 74.6665 %
||T1||/||T2|| : 0.5825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | -0.244275 |
| 2 1 | 1 4 | 16 | | 0.407613 |
| 2 1 | 1 5 | 21 | | 0.121417 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.198297 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.504307 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.582221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.100665
Printed all double excitations greater than 0.172820
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.443892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273647 7.446300
2 0.445705 12.128259
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.445705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273637 7.446054
2 0.445678 12.127503
Converged root to diff. 0.000028 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.597382494563433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2148 %
Double Excitation Contribution : 6.7852 %
||T1||/||T2|| : 3.7065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.944669 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.140800 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.097795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.193096
Printed all double excitations greater than 0.052097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.4163 %
Double Excitation Contribution : 40.5837 %
||T1||/||T2|| : 1.2100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.754730 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.469483 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.230753 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.280852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.154164
Printed all double excitations greater than 0.127411
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274473 7.468802
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274470 7.468708
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.768590042278547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3489 %
Double Excitation Contribution : 6.6511 %
||T1||/||T2|| : 3.7464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.945009 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.138606 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.095694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.193235
Printed all double excitations greater than 0.051579
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.531978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1977585884 5.3812849305
2 0.3975430198 10.8176958515
3 0.4695229934 12.7763705694
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.845301448939523
@@ 2 2 -112.645517017574377
@@ 2 3 -112.573537043946558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4914 %
Double Excitation Contribution (+/-): 0.2599 % / 1.2487 %
||T1||/||T2|| : 8.0801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.975142 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.028830 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.046176 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.035138 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.044579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1509 %
Double Excitation Contribution (+/-): 0.9980 % / 5.8510 %
||T1||/||T2|| : 3.6879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.941279 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.073841 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.078787 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.142438 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.132452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.193029
Printed all double excitations greater than 0.052341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5244 %
Double Excitation Contribution (+/-): 12.7347 % / 66.7409 %
||T1||/||T2|| : 0.5082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.115226 |
| 2 1 | 1 4 | 16 | | 0.395687 |
| 2 1 | 1 5 | 21 | | 0.126460 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.477915 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.332317 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.600360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.090608
Printed all double excitations greater than 0.178298
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.469523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198175 5.392623
2 0.397945 10.828639
3 0.471016 12.817000
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198168 5.392417
2 0.397952 10.828833
3 0.470983 12.816106
Converged root to diff. 0.000033 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.572076779989018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5024 %
Double Excitation Contribution (+/-): 0.2578 % / 1.2398 %
||T1||/||T2|| : 8.1100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.975224 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.028593 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.045918 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.034993 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.044288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198497
Printed all double excitations greater than 0.024476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3485 %
Double Excitation Contribution (+/-): 0.9564 % / 5.6951 %
||T1||/||T2|| : 3.7462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.942678 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.072528 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.076834 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.140297 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.130476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.193234
Printed all double excitations greater than 0.051581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.1115 %
Double Excitation Contribution (+/-): 12.8167 % / 67.0718 %
||T1||/||T2|| : 0.5017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.117491 |
| 2 1 | 1 4 | 16 | | 0.389742 |
| 2 1 | 1 5 | 21 | | 0.126564 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.477854 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.333385 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.602387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.089692
Printed all double excitations greater than 0.178761
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198624 5.404824
2 0.398381 10.840501
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.398381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198622 5.404770
2 0.398383 10.840565
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.644676576932639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5144 %
Double Excitation Contribution (+/-): 0.2557 % / 1.2298 %
||T1||/||T2|| : 8.1434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.975315 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.028340 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.045632 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.034801 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.043958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5566 %
Double Excitation Contribution (+/-): 0.9150 % / 5.5284 %
||T1||/||T2|| : 3.8105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.944145 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.071163 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.074848 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.138020 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.128222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.193449
Printed all double excitations greater than 0.050768
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199722 5.434724
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.199722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199718 5.434614
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.843341657062410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5448 %
Double Excitation Contribution (+/-): 0.2508 % / 1.2043 %
||T1||/||T2|| : 8.2293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.975528 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.027720 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.044905 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.034286 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.043115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198540
Printed all double excitations greater than 0.024126
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.604289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2727621195 7.4222348307
2 0.4432874853 12.0624660771
3 0.5655552275 15.3895405873
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.770297917902269
@@ 3 2 -112.599772552096582
@@ 3 3 -112.477504809872883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0635 %
Double Excitation Contribution : 6.9365 %
||T1||/||T2|| : 3.6629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.944287 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.100228 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.143263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.192939
Printed all double excitations greater than 0.052674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.1639 %
Double Excitation Contribution : 41.8361 %
||T1||/||T2|| : 1.1791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.747137 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.236908 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.476197 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.283616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.152530
Printed all double excitations greater than 0.129362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.2061 %
Double Excitation Contribution : 74.7939 %
||T1||/||T2|| : 0.5805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | -0.239394 |
| 3 1 | 1 4 | 16 | | 0.409095 |
| 3 1 | 1 5 | 21 | | 0.121400 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.194960 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.583217 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | 0.506287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.100411
Printed all double excitations greater than 0.172967
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.565555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272985 7.428308
2 0.443909 12.079380
3 0.566568 15.417100
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.566568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272980 7.428159
2 0.443892 12.078908
3 0.566548 15.416557
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.476511969331895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1031 %
Double Excitation Contribution : 6.8969 %
||T1||/||T2|| : 3.6741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.944389 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.099590 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.142618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.192980
Printed all double excitations greater than 0.052524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.4849 %
Double Excitation Contribution : 41.5151 %
||T1||/||T2|| : 1.1869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.749098 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.235301 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.474486 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.283004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.152951
Printed all double excitations greater than 0.128864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3335 %
Double Excitation Contribution : 74.6665 %
||T1||/||T2|| : 0.5825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | -0.244275 |
| 3 1 | 1 4 | 16 | | 0.407613 |
| 3 1 | 1 5 | 21 | | 0.121417 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.198297 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.582221 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | 0.504307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.100665
Printed all double excitations greater than 0.172820
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.443892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273647 7.446300
2 0.445705 12.128259
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.445705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273637 7.446054
2 0.445678 12.127503
Converged root to diff. 0.000028 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.597382494563433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2148 %
Double Excitation Contribution : 6.7852 %
||T1||/||T2|| : 3.7065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.944669 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.097795 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.140800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.193096
Printed all double excitations greater than 0.052097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.4163 %
Double Excitation Contribution : 40.5837 %
||T1||/||T2|| : 1.2100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.754730 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.230753 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.469483 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.280852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.154164
Printed all double excitations greater than 0.127411
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274473 7.468802
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274470 7.468708
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.768590042278547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3489 %
Double Excitation Contribution : 6.6511 %
||T1||/||T2|| : 3.7464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.945009 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.095694 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.138606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.193235
Printed all double excitations greater than 0.051579
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.531978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1977585884 5.3812849305
2 0.3975430198 10.8176958515
3 0.4695229934 12.7763705694
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.845301448939523
@@ 3 2 -112.645517017574377
@@ 3 3 -112.573537043946558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4914 %
Double Excitation Contribution (+/-): 0.2599 % / 1.2487 %
||T1||/||T2|| : 8.0801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.975142 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.046176 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.035138 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.044579 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.028830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1509 %
Double Excitation Contribution (+/-): 0.9980 % / 5.8510 %
||T1||/||T2|| : 3.6879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.941279 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.073841 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.142438 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.078787 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.132452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.193029
Printed all double excitations greater than 0.052341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5244 %
Double Excitation Contribution (+/-): 12.7347 % / 66.7409 %
||T1||/||T2|| : 0.5082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.115226 |
| 3 1 | 1 4 | 16 | | 0.395687 |
| 3 1 | 1 5 | 21 | | 0.126460 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.477915 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.332317 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.600360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.090608
Printed all double excitations greater than 0.178298
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.469523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198175 5.392623
2 0.397945 10.828639
3 0.471016 12.817000
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198168 5.392417
2 0.397952 10.828833
3 0.470983 12.816106
Converged root to diff. 0.000033 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.572076779989018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5024 %
Double Excitation Contribution (+/-): 0.2578 % / 1.2398 %
||T1||/||T2|| : 8.1100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.975224 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.045918 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.034993 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.044288 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.028593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198497
Printed all double excitations greater than 0.024476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3485 %
Double Excitation Contribution (+/-): 0.9564 % / 5.6951 %
||T1||/||T2|| : 3.7462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.942678 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.072528 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.140297 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.076834 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.130476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.193234
Printed all double excitations greater than 0.051581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.1115 %
Double Excitation Contribution (+/-): 12.8167 % / 67.0718 %
||T1||/||T2|| : 0.5017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.117491 |
| 3 1 | 1 4 | 16 | | 0.389742 |
| 3 1 | 1 5 | 21 | | 0.126564 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.477854 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.333385 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.602387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.089692
Printed all double excitations greater than 0.178761
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198624 5.404824
2 0.398381 10.840501
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.398381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198622 5.404770
2 0.398383 10.840565
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.644676576932625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5144 %
Double Excitation Contribution (+/-): 0.2557 % / 1.2298 %
||T1||/||T2|| : 8.1434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.975315 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.045632 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.034801 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.043958 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.028340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5566 %
Double Excitation Contribution (+/-): 0.9150 % / 5.5284 %
||T1||/||T2|| : 3.8105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.944145 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.071163 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.138020 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.074848 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.128222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.193449
Printed all double excitations greater than 0.050768
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199722 5.434724
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.199722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199718 5.434614
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.843341657062396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5448 %
Double Excitation Contribution (+/-): 0.2508 % / 1.2043 %
||T1||/||T2|| : 8.2293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.975528 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.044905 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.034286 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.043115 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.027720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198540
Printed all double excitations greater than 0.024126
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.639291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2858798055 7.7791852264
2 0.2895311564 7.8785435371
3 0.5573440948 15.1661043018
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.757180231825956
@@ 4 2 -112.753528880981577
@@ 4 3 -112.485715942528216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0348 %
Double Excitation Contribution : 8.9652 %
||T1||/||T2|| : 3.1866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.667157 |
| 3 2 | 1 1 | 11 | | 0.667157 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.123537 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.123537 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.123537 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.123537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190824
Printed all double excitations greater than 0.059884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0520 %
Double Excitation Contribution : 11.9480 %
||T1||/||T2|| : 2.7147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.656528 |
| 3 2 | 1 1 | 11 | | 0.656528 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.079469 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.143986 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.130998 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.130998 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.143986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.187672
Printed all double excitations greater than 0.069132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9754 %
Double Excitation Contribution : 99.0246 %
||T1||/||T2|| : 0.0992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.046580 |
| 3 2 | 1 1 | 11 | | 0.046580 |
| 4 1 | 1 4 | 7 | | 0.025582 |
| 4 1 | 1 5 | 9 | | -0.068129 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.917428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9227
Printed all single excitations greater than 0.019753
Printed all double excitations greater than 0.199022
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.557344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286066 7.784246
2 0.289823 7.886495
3 0.560108 15.241322
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.560108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286056 7.783988
2 0.289812 7.886188
3 0.560018 15.238870
Converged root to diff. 0.000090 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.483041848577088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1969 %
Double Excitation Contribution : 8.8031 %
||T1||/||T2|| : 3.2186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.667758 |
| 3 2 | 1 1 | 11 | | 0.667758 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.122075 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.122075 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.122075 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.122075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190994
Printed all double excitations greater than 0.059340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2323 %
Double Excitation Contribution : 11.7677 %
||T1||/||T2|| : 2.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.657206 |
| 3 2 | 1 1 | 11 | | 0.657206 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.078695 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.142622 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.129744 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.129744 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.142622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.187864
Printed all double excitations greater than 0.068608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9695 %
Double Excitation Contribution : 99.0305 %
||T1||/||T2|| : 0.0989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.045934 |
| 3 2 | 1 1 | 11 | | 0.045934 |
| 4 1 | 1 4 | 7 | | 0.025619 |
| 4 1 | 1 5 | 9 | | -0.068579 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.917703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9229
Printed all single excitations greater than 0.019693
Printed all double excitations greater than 0.199028
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286637 7.799776
2 0.290663 7.909334
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286634 7.799719
2 0.290660 7.909261
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.752400049898242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6294 %
Double Excitation Contribution : 8.3706 %
||T1||/||T2|| : 3.3086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.669355 |
| 3 2 | 1 1 | 11 | | 0.669355 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.118124 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.118124 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.118124 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.118124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.191446
Printed all double excitations greater than 0.057864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7040 %
Double Excitation Contribution : 11.2960 %
||T1||/||T2|| : 2.8023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.658973 |
| 3 2 | 1 1 | 11 | | 0.658973 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.076542 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.139010 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.126453 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.126453 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.139010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.188366
Printed all double excitations greater than 0.067219
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286644 7.799990
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.756415663940601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6294 %
Double Excitation Contribution : 8.3706 %
||T1||/||T2|| : 3.3086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.669355 |
| 3 2 | 1 1 | 11 | | 0.669355 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.118124 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.118124 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.118124 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.118124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.191446
Printed all double excitations greater than 0.057864
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.592557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2611883439 7.1072963775
2 0.2775889687 7.5535800786
3 0.5071021535 13.7989515333
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.781871693449034
@@ 4 2 -112.765471068706773
@@ 4 3 -112.535957883840766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0246 %
Double Excitation Contribution (+/-): 0.1779 % / 1.7975 %
||T1||/||T2|| : 7.0444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.691283 |
| 3 2 | 1 1 | 11 | | 0.691283 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.057688 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.044830 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.044830 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.057688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198015
Printed all double excitations greater than 0.028110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1082 %
Double Excitation Contribution (+/-): 0.1980 % / 2.6937 %
||T1||/||T2|| : 5.7949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.689150 |
| 3 2 | 1 1 | 11 | | -0.689150 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.042875 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.069457 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.049534 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.049534 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.069457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197087
Printed all double excitations greater than 0.034010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9528 %
Double Excitation Contribution (+/-): 8.0437 % / 90.0036 %
||T1||/||T2|| : 0.1411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.097256 |
| 3 2 | 1 1 | 11 | | -0.097256 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | 0.199074 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.268463 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.865454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.027948
Printed all double excitations greater than 0.198038
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.507102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261206 7.107773
2 0.277800 7.559333
3 0.510112 13.880850
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.510112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261215 7.108020
2 0.277807 7.559504
3 0.510010 13.878065
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.510010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261215 7.108011
2 0.277806 7.559498
3 0.510013 13.878160
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.533047024758631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0644 %
Double Excitation Contribution (+/-): 0.1774 % / 1.7582 %
||T1||/||T2|| : 7.1179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.691426 |
| 3 2 | 1 1 | 11 | | 0.691426 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.056837 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.044041 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.044041 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.056837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198055
Printed all double excitations greater than 0.027825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1601 %
Double Excitation Contribution (+/-): 0.1971 % / 2.6428 %
||T1||/||T2|| : 5.8491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.689338 |
| 3 2 | 1 1 | 11 | | -0.689338 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.042361 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.068607 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.048809 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.048809 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.068607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197140
Printed all double excitations greater than 0.033704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9039 %
Double Excitation Contribution (+/-): 8.0228 % / 90.0733 %
||T1||/||T2|| : 0.1393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.096041 |
| 3 2 | 1 1 | 11 | | -0.096041 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | 0.200167 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.268063 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.866218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.027596
Printed all double excitations greater than 0.198087
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261311 7.110628
2 0.278331 7.573778
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261312 7.110660
2 0.278332 7.573801
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.764727951670395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1494 %
Double Excitation Contribution (+/-): 0.1765 % / 1.6741 %
||T1||/||T2|| : 7.2826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.691733 |
| 3 2 | 1 1 | 11 | | 0.691733 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.054959 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.042340 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.042340 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.054959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198141
Printed all double excitations greater than 0.027207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2730 %
Double Excitation Contribution (+/-): 0.1953 % / 2.5317 %
||T1||/||T2|| : 5.9724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.689746 |
| 3 2 | 1 1 | 11 | | -0.689746 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.041199 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.066716 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.047227 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.047227 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.066716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197254
Printed all double excitations greater than 0.033027
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261320 7.110888
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.781739685827731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1533 %
Double Excitation Contribution (+/-): 0.1763 % / 1.6704 %
||T1||/||T2|| : 7.2905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.691744 |
| 3 2 | 1 1 | 11 | | 0.691744 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.054883 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.042268 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.042268 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.054883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198145
Printed all double excitations greater than 0.027179
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7008432849
Total MP2 energy: -113.0235258595
Total CC2 energy: -113.0388395419
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3135056 | 8.53092 | 68806.525 | 96.07 |
| ^1A1 | 2 | 0.4246329 | 11.55485 | 93196.150 | 92.98 |
| ^1A1 | 3 | 0.5964080 | 16.22909 | 130896.428 | 95.32 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2408404 | 6.55360 | 52858.356 | 98.94 |
| ^3A1 | 2 | 0.2731948 | 7.43401 | 59959.338 | 98.77 |
| ^3A1 | 3 | 0.5231100 | 14.23455 | 114809.379 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2798678 | 7.61559 | 61423.880 | 95.60 |
| ^1B1 | 2 | 0.4857788 | 13.21871 | 106616.121 | 91.32 |
| ^1B1 | 3 | 0.6220279 | 16.92624 | 136519.345 | 95.39 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2071135 | 5.63585 | 45456.161 | 99.14 |
| ^3B1 | 2 | 0.4071082 | 11.07798 | 89349.918 | 97.79 |
| ^3B1 | 3 | 0.5853578 | 15.92840 | 128471.188 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2798678 | 7.61559 | 61423.880 | 95.60 |
| ^1B2 | 2 | 0.4857788 | 13.21871 | 106616.121 | 91.32 |
| ^1B2 | 3 | 0.6220279 | 16.92624 | 136519.345 | 95.39 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2071135 | 5.63585 | 45456.161 | 99.14 |
| ^3B2 | 2 | 0.4071082 | 11.07798 | 89349.918 | 97.79 |
| ^3B2 | 3 | 0.5853578 | 15.92840 | 128471.188 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3012509 | 8.19745 | 66116.932 | 95.34 |
| ^1A2 | 2 | 0.3135057 | 8.53093 | 68806.556 | 94.39 |
| ^1A2 | 3 | 0.8465706 | 23.03636 | 185800.767 | 91.19 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2731905 | 7.43389 | 59958.392 | 98.77 |
| ^3A2 | 2 | 0.2980231 | 8.10962 | 65408.504 | 98.46 |
| ^3A2 | 3 | 0.8455529 | 23.00867 | 185577.413 | 97.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7253339413
2 ^1A1 -112.6142066340
3 ^1A1 -112.4424315278
1 ^3A1 -112.7979991491
2 ^3A1 -112.7656446962
3 ^3A1 -112.5157295154
1 ^1B1 -112.7589717506
2 ^1B1 -112.5530607461
3 ^1B1 -112.4168116298
1 ^3B1 -112.8317260296
2 ^3B1 -112.6317313567
3 ^3B1 -112.4534817348
1 ^1B2 -112.7589717506
2 ^1B2 -112.5530607461
3 ^1B2 -112.4168116298
1 ^3B2 -112.8317260296
2 ^3B2 -112.6317313567
3 ^3B2 -112.4534817348
1 ^1A2 -112.7375886295
2 ^1A2 -112.7253338041
3 ^1A2 -112.1922689514
1 ^3A2 -112.7656490064
2 ^3A2 -112.7408164685
3 ^3A2 -112.1932866254
Total SCF energy: -112.7008432849
Total RSTAR energy: -113.0388395419
Total CCSD energy: -113.0238825296
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2869262 | 7.80766 | 62973.020 | 93.70 |
| ^1A1 | 2 | 0.4445842 | 12.09775 | 97574.944 | 92.62 |
| ^1A1 | 3 | 0.6011822 | 16.35900 | 131944.242 | 90.86 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2207614 | 6.00722 | 48451.529 | 98.90 |
| ^3A1 | 2 | 0.2547536 | 6.93220 | 55911.949 | 98.56 |
| ^3A1 | 3 | 0.5218605 | 14.20055 | 114535.149 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2768045 | 7.53223 | 60751.559 | 94.71 |
| ^1B1 | 2 | 0.4677882 | 12.72916 | 102667.645 | 75.64 |
| ^1B1 | 3 | 0.6042894 | 16.44355 | 132626.182 | 84.70 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2020797 | 5.49887 | 44351.374 | 98.88 |
| ^3B1 | 2 | 0.4039531 | 10.99212 | 88657.452 | 97.06 |
| ^3B1 | 3 | 0.5319782 | 14.47586 | 116755.727 | 19.97 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2768045 | 7.53223 | 60751.559 | 94.71 |
| ^1B2 | 2 | 0.4677882 | 12.72916 | 102667.645 | 75.64 |
| ^1B2 | 3 | 0.6042894 | 16.44355 | 132626.182 | 84.70 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2020797 | 5.49887 | 44351.374 | 98.88 |
| ^3B2 | 2 | 0.4039531 | 10.99212 | 88657.452 | 97.06 |
| ^3B2 | 3 | 0.5319782 | 14.47586 | 116755.727 | 19.97 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2825950 | 7.68980 | 62022.434 | 93.51 |
| ^1A2 | 2 | 0.2869263 | 7.80766 | 62973.042 | 90.74 |
| ^1A2 | 3 | 0.6392910 | 17.39599 | 140308.157 | 1.03 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2547482 | 6.93205 | 55910.777 | 98.56 |
| ^3A2 | 2 | 0.2740568 | 7.45746 | 60148.511 | 97.83 |
| ^3A2 | 3 | 0.5925571 | 16.12430 | 130051.256 | 1.17 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7369563353
2 ^1A1 -112.5792983699
3 ^1A1 -112.4227003229
1 ^3A1 -112.8031211181
2 ^3A1 -112.7691289417
3 ^3A1 -112.5020219856
1 ^1B1 -112.7470780582
2 ^1B1 -112.5560943167
3 ^1B1 -112.4195931742
1 ^3B1 -112.8218028007
2 ^3B1 -112.6199294505
3 ^3B1 -112.4919042897
1 ^1B2 -112.7470780582
2 ^1B2 -112.5560943167
3 ^1B2 -112.4195931742
1 ^3B2 -112.8218028007
2 ^3B2 -112.6199294505
3 ^3B2 -112.4919042897
1 ^1A2 -112.7412875266
2 ^1A2 -112.7369562355
3 ^1A2 -112.3845915205
1 ^3A2 -112.7691342811
2 ^3A2 -112.7498257482
3 ^3A2 -112.4313254004
Total SCF energy: -112.7008432849
Total RSTAR energy: -113.0238825296
Total CC3 energy: -113.0430600374
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2906629 | 7.90934 | 63793.126 | 92.37 |
| ^1A1 | 2 | 0.4390173 | 11.94627 | 96353.167 | 88.65 |
| ^1A1 | 3 | 0.5600191 | 15.23889 | 122909.974 | 1.73 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2291537 | 6.23559 | 50293.426 | 98.62 |
| ^3A1 | 2 | 0.2613209 | 7.11090 | 57353.298 | 98.15 |
| ^3A1 | 3 | 0.5112504 | 13.91183 | 112206.491 | 97.60 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2744700 | 7.46871 | 60239.200 | 93.35 |
| ^1B1 | 2 | 0.4456775 | 12.12750 | 97814.914 | 59.42 |
| ^1B1 | 3 | 0.5665481 | 15.41656 | 124342.927 | 25.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1997184 | 5.43461 | 43833.117 | 98.54 |
| ^3B1 | 2 | 0.3983835 | 10.84057 | 87435.062 | 93.56 |
| ^3B1 | 3 | 0.4709833 | 12.81611 | 103368.876 | 20.11 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2744700 | 7.46871 | 60239.200 | 93.35 |
| ^1B2 | 2 | 0.4456775 | 12.12750 | 97814.914 | 59.42 |
| ^1B2 | 3 | 0.5665481 | 15.41656 | 124342.927 | 25.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1997184 | 5.43461 | 43833.117 | 98.54 |
| ^3B2 | 2 | 0.3983835 | 10.84057 | 87435.062 | 93.56 |
| ^3B2 | 3 | 0.4709833 | 12.81611 | 103368.876 | 20.11 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2866444 | 7.79999 | 62911.168 | 91.63 |
| ^1A2 | 2 | 0.2906600 | 7.90926 | 63792.493 | 88.70 |
| ^1A2 | 3 | 0.5600182 | 15.23887 | 122909.784 | 0.97 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2613204 | 7.11089 | 57353.187 | 98.15 |
| ^3A2 | 2 | 0.2783321 | 7.57380 | 61086.831 | 97.27 |
| ^3A2 | 3 | 0.5100130 | 13.87816 | 111934.917 | 1.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7523971669
2 ^1A1 -112.6040427023
3 ^1A1 -112.4830409842
1 ^3A1 -112.8139063273
2 ^3A1 -112.7817391811
3 ^3A1 -112.5318096431
1 ^1B1 -112.7685900423
2 ^1B1 -112.5973824946
3 ^1B1 -112.4765119693
1 ^3B1 -112.8433416571
2 ^3B1 -112.6446765769
3 ^3B1 -112.5720767800
1 ^1B2 -112.7685900423
2 ^1B2 -112.5973824946
3 ^1B2 -112.4765119693
1 ^3B2 -112.8433416571
2 ^3B2 -112.6446765769
3 ^3B2 -112.5720767800
1 ^1A2 -112.7564156639
2 ^1A2 -112.7524000499
3 ^1A2 -112.4830418486
1 ^3A2 -112.7817396858
2 ^3A2 -112.7647279517
3 ^3A2 -112.5330470248
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1691.045 223.587
Date and time (Linux) : Wed Oct 9 14:40:43 2019
Host name : nazare072.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 28 minutes 11 seconds
Total wall time used in DALTON: 3 minutes 44 seconds
Date and time (Linux) : Wed Oct 9 14:40:43 2019
Host name : nazare072.cluster
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